| CAS Number | 1408238-40-3 |
| Catalog Number | AG001CV2(AGN-PC-0J6BTF) |
| Chemical Name | Ethyl 3-(2-(((4-(((Hexyloxy)Carbonyl)Carbamoyl)Phenyl)Amino)Methyl)-1-Methyl-N-(Pyridin-2-Yl)-1H-Benzo[D]Imidazole-5-Carboxamido)Propanoate |
| IUPAC Name | ethyl 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate |
| InChI | InChI=1S/C34H40N6O6/c1-4-6-7-10-21-46-34(44)38-32(42)24-12-15-26(16-13-24)36-23-30-37-27-22-25(14-17-28(27)39(30)3)33(43)40(20-18-31(41)45-5-2)29-11-8-9-19-35-29/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H,38,42,44) |
| InChI Key | FZKPGDBVPFJTPG-UHFFFAOYSA-N |
| MDL Number | MFCD27996077 |
| Molecular Formula | C34H40N6O6 |
| Molecular Weight | 628.7180 |
| SMILES | C(CCCCC)OC(=O)NC(=O)C1=CC=C(C=C1)NCC1=NC2=C(N1C)C=CC(=C2)C(=O)N(C2=NC=CC=C2)CCC(=O)OCC |
| Synonyms | 1408238-40-3,
ethyl 3-(2-((4-(hexyloxycarbonylcarbamoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate,
Dabigatran Impurity 8,
SCHEMBL13684968,
FZKPGDBVPFJTPG-UHFFFAOYSA-N,
Dabigatran Etexilate Amid Analogon,
CS-D1769,
MFCD27996077,
STL450910,
AKOS030526034,
ZINC205511580,
ACN-027483,
beta-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]carbonyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester,
Dabigatran Etexilate Amid Analogon (Ethyl 3-[[2-[[4-(Hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate),
ethyl 3-(2-(((4-(((hexyloxy)carbonyl)carbamoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate,
ethyl 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate,
ethyl 3-{[(2-{[(4-{[({hexyloxy}carbonyl)amino]carbonyl}-phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate,
ethyl N-[(2-{[(4-{[(hexyloxy)carbonyl]carbamoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate,
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| Complexity | 991 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 628.301g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 628.73g/mol |
| Monoisotopic Mass | 628.301g/mol |
| Rotatable Bond Count | 17 |
| Topological Polar Surface Area | 145A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.2 |
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Certificate of Analysis
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